MassBank Record: EQ332702



 Carisoprodol; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ332702
RECORD_TITLE: Carisoprodol; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto JDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3327

CH$NAME: Carisoprodol CH$NAME: [2-(carbamoyloxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H24N2O4 CH$EXACT_MASS: 260.17361 CH$SMILES: CCCC(C)(COC(=O)N)COC(=O)NC(C)C CH$IUPAC: InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16) CH$LINK: CAS 78-44-4 CH$LINK: KEGG D00768 CH$LINK: PUBCHEM CID:2576 CH$LINK: INCHIKEY OFZCIYFFPZCNJE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2478 CH$LINK: COMPTOX DTXSID8024733
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 261.1812 MS$FOCUSED_ION: PRECURSOR_M/Z 261.1809 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-01ot-9300000000-94d7b1adea0d831c0950 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 1.15 59.0492 C3H7O+ 1 59.0491 1.5 62.0237 CH4NO2+ 1 62.0237 1.21 69.0699 C5H9+ 1 69.0699 0.63 71.0856 C5H11+ 1 71.0855 0.47 73.0648 C4H9O+ 1 73.0648 0.53 86.0602 C4H8NO+ 1 86.06 1.39 97.1013 C7H13+ 1 97.1012 1.06 104.0707 C4H10NO2+ 1 104.0706 1.11 115.1118 C7H15O+ 1 115.1117 0.68 133.1225 C7H17O2+ 1 133.1223 1.61 158.1177 C8H16NO2+ 1 158.1176 1.11 176.1283 C8H18NO3+ 1 176.1281 0.91 200.1646 C11H22NO2+ 1 200.1645 0.67 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 55.0543 1473810.4 11 59.0492 2914965.2 22 62.0237 116658944 896 69.0699 8341834.5 64 71.0856 1598524.6 12 73.0648 2308899.5 17 86.0602 945241.3 7 97.1013 130064296 999 104.0707 11721899 90 115.1118 29584020 227 133.1225 976897.4 7 158.1177 41526344 318 176.1283 29611628 227 200.1646 27384970 210 //

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